2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid

C22H23F3O6S — CID 177111167

IUPAC2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1C(F)(F)F)C1CCc2ccccc21
InChIInChI=1S/C22H23F3O6S/c1-21(2,17-9-7-14-5-3-4-6-16(14)17)31-19-13-15(8-10-18(19)22(23,24)25)20(26)30-11-12-32(27,28)29/h3-6,8,10,13,17H,7,9,11-12H2,1-2H3,(H,27,28,29)
InChIKeyQXWROPIHNNQNNG-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.64
Rot. Bonds7

About 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid

2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid (PubChem CID 177111167) has the molecular formula C22H23F3O6S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
PubChem CID177111167
Molecular FormulaC22H23F3O6S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC Name2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid
SMILESCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1C(F)(F)F)C1CCc2ccccc21
InChIInChI=1S/C22H23F3O6S/c1-21(2,17-9-7-14-5-3-4-6-16(14)17)31-19-13-15(8-10-18(19)22(23,24)25)20(26)30-11-12-32(27,28)29/h3-6,8,10,13,17H,7,9,11-12H2,1-2H3,(H,27,28,29)
InChIKeyQXWROPIHNNQNNG-UHFFFAOYSA-N
XLogP4.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid (CID 177111167) is 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid is CC(C)(Oc1cc(C(=O)OCCS(=O)(=O)O)ccc1C(F)(F)F)C1CCc2ccccc21.
What is the InChIKey of 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid?
The InChIKey is QXWROPIHNNQNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O6S/c1-21(2,17-9-7-14-5-3-4-6-16(14)17)31-19-13-15(8-10-18(19)22(23,24)25)20(26)30-11-12-32(27,28)29/h3-6,8,10,13,17H,7,9,11-12H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid?
2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid has a molecular weight of 472.48 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).